CAS RN: 18812-40-3
2-Iodo-3-thiophenecarbaldehyde
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260427 | 250mg | Out of stock | Inquiry |
- Product code: starshine_CAS18812-40-3
- Purity/Analytical Methods: >99.0%
18812-40-3 / 2-iodothiophene-3-carbaldehyde
Basic Information
CAS
18812-40-3
Multi CAS
No
Molecular Formula
C5H3IOS
Molecular Weight
238.050000
Exact Mass
237.894930
SMILES
C1=CSC(=C1C=O)I
InChI
InChI=1S/C5H3IOS/c6-5-4(3-7)1-2-8-5/h1-3H
InChIKey
XQBBCHBIMBAUEN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
42.42
TPSA
17.07
LogP / Solubility
WLOGP
2.17
MLOGP
1.91
XLogP3
1.8
Consensus LogP
1.96
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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